1-(2-aminoethyl)-3-heptyl-1-propylurea

C13H29N3O — CID 90305106

IUPAC1-(2-aminoethyl)-3-heptyl-1-propylurea
SMILESCCCCCCCNC(=O)N(CCC)CCN
InChIInChI=1S/C13H29N3O/c1-3-5-6-7-8-10-15-13(17)16(11-4-2)12-9-14/h3-12,14H2,1-2H3,(H,15,17)
InChIKeyIQQDAANKWGWUIG-UHFFFAOYSA-N
MW243.39 g/mol
LogP2.34
Rot. Bonds10

About 1-(2-aminoethyl)-3-heptyl-1-propylurea

1-(2-aminoethyl)-3-heptyl-1-propylurea (PubChem CID 90305106) has the molecular formula C13H29N3O and a molecular weight of 243.39 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3-heptyl-1-propylurea.

Molecular Properties

Compound Name1-(2-aminoethyl)-3-heptyl-1-propylurea
PubChem CID90305106
Molecular FormulaC13H29N3O
Molecular Weight243.39 g/mol
Exact Mass243.23
IUPAC Name1-(2-aminoethyl)-3-heptyl-1-propylurea
SMILESCCCCCCCNC(=O)N(CCC)CCN
InChIInChI=1S/C13H29N3O/c1-3-5-6-7-8-10-15-13(17)16(11-4-2)12-9-14/h3-12,14H2,1-2H3,(H,15,17)
InChIKeyIQQDAANKWGWUIG-UHFFFAOYSA-N
XLogP2.34
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-3-heptyl-1-propylurea?
The IUPAC name of 1-(2-aminoethyl)-3-heptyl-1-propylurea (CID 90305106) is 1-(2-aminoethyl)-3-heptyl-1-propylurea.
What is the SMILES notation for 1-(2-aminoethyl)-3-heptyl-1-propylurea?
The canonical SMILES for 1-(2-aminoethyl)-3-heptyl-1-propylurea is CCCCCCCNC(=O)N(CCC)CCN.
What is the InChIKey of 1-(2-aminoethyl)-3-heptyl-1-propylurea?
The InChIKey is IQQDAANKWGWUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O/c1-3-5-6-7-8-10-15-13(17)16(11-4-2)12-9-14/h3-12,14H2,1-2H3,(H,15,17).
What are the key properties of 1-(2-aminoethyl)-3-heptyl-1-propylurea?
1-(2-aminoethyl)-3-heptyl-1-propylurea has a molecular weight of 243.39 g/mol, XLogP of 2.34, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-3-heptyl-1-propylurea is sourced from PubChem (CID 90305106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).